ID: ALA443684

Max Phase: Phase

Molecular Formula: C47H55ClF3N5O6S3

Molecular Weight: 974.63

Molecule Type: Small molecule

Representations

Synonyms (3): Navitoclax | A-855071.0 | ABT-263
Synonyms from Alternative Forms(3):

Canonical SMILES:  CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1

Standard InChI:  InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1

Standard InChI Key:  JLYAXFNOILIKPP-KXQOOQHDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 974.63

Molecular Weight (Monoisotopic): 973.2955

AlogP: 8.83

#Rotatable Bonds: 16

Polar Surface Area: 128.36

Molecular Species: ACID

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.23

CX Basic pKa: 8.29

CX LogP: 8.06

CX LogD: 8.10

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.10

Np Likeness Score: -1.00

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Source

Source(8):

• Scientific Literature
• Sanger Institute Genomics of Drug Sensitivity in Cancer
• PubChem BioAssays
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• AstraZeneca Deposited Data
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data